MMsINC Database Search


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MMsINC code: MMs00800365

Type: Neutral
Formula: C₁₇H₂₈N₂O₂

SMILES:

O(CCCC)c1ccccc1OCCN1CCN(CC1)C

InChI:

InChI=1/C17H28N2O2/c1-3-4-14-20-16-7-5-6-8-17(16)21-15-13-19-11-9-18(2)10-12-19/h5-8H,3-4,9-15H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.0262 kcal/mol

Physical Properties
Molecular Weight: 292.423 g/mol	logS: -2.47446	SlogP: 2.4917	Reactive groups: 0

Topological Properties
Globularity: 0.108815	Sterimol/B1: 2.03968	Sterimol/B2: 3.78869	Sterimol/B3: 4.22136
Sterimol/B4: 10.5605	Sterimol/L: 14.422

Surface and Volume Properties
Accessible surface: 614.495	Positive charged surface: 506.138	Negative charged surface: 108.357	Volume: 311.375
Hydrophobic surface: 579.456	Hydrophilic surface: 35.039

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules

MMs00800366
CHEMBRIDGE-ZINC04842957